4-O-butyl 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate
PubChem CID: 163007573
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-O-butyl 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C25H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVVOPGJYRWRIQF-PLBIBJIXSA-N |
| Fcsp3 | 0.68 |
| Logs | -3.332 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.263 |
| Compound Name | 4-O-butyl 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0582549333333335 |
| Inchi | InChI=1S/C25H38O11/c1-4-5-10-33-19(27)12-25(32,11-15(2)3)24(31)34-14-16-6-8-17(9-7-16)35-23-22(30)21(29)20(28)18(13-26)36-23/h6-9,15,18,20-23,26,28-30,32H,4-5,10-14H2,1-3H3/t18-,20-,21+,22-,23-,25-/m1/s1 |
| Smiles | CCCCOC(=O)C[C@](CC(C)C)(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Prolificum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients